N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide

C13H18N4OS — CID 1280738

IUPACN'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide
SMILESO=C(NNC(=S)N1CCCCCC1)c1ccncc1
InChIInChI=1S/C13H18N4OS/c18-12(11-5-7-14-8-6-11)15-16-13(19)17-9-3-1-2-4-10-17/h5-8H,1-4,9-10H2,(H,15,18)(H,16,19)
InChIKeyPNGRQRKPUAUXLI-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.48
Rot. Bonds1

About N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide

N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide (PubChem CID 1280738) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide.

Molecular Properties

Compound NameN'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide
PubChem CID1280738
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC NameN'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide
SMILESO=C(NNC(=S)N1CCCCCC1)c1ccncc1
InChIInChI=1S/C13H18N4OS/c18-12(11-5-7-14-8-6-11)15-16-13(19)17-9-3-1-2-4-10-17/h5-8H,1-4,9-10H2,(H,15,18)(H,16,19)
InChIKeyPNGRQRKPUAUXLI-UHFFFAOYSA-N
XLogP1.48
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-(cyclohexanecarbonyl)pyridine-4-carbohydrazide
CID 782647
N-[4-(azepane-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 17199064
N-[(pyridine-4-carbonylamino)carbamothioyl]cyclohexanecarboxamide
CID 4507490
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 31868528
1-(azepan-1-yl)-2-pyridin-4-ylethane-1,2-dione
CID 101170129
N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]pyridine-4-carboxamide
CID 110347461
N-[3-(pyrrolidine-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 25049788
methyl N-(pyridine-4-carbonylamino)carbamodithioate
CID 3000602
N'-[(2S)-1-piperidin-1-ylpropan-2-yl]pyridine-4-carbohydrazide
CID 95561922
N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide
CID 166219117
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
N'-(4-methylbenzoyl)pyridine-4-carbohydrazide
CID 788109

Frequently Asked Questions

What is the IUPAC name of N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide?
The IUPAC name of N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide (CID 1280738) is N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide.
What is the SMILES notation for N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide?
The canonical SMILES for N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide is O=C(NNC(=S)N1CCCCCC1)c1ccncc1.
What is the InChIKey of N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide?
The InChIKey is PNGRQRKPUAUXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c18-12(11-5-7-14-8-6-11)15-16-13(19)17-9-3-1-2-4-10-17/h5-8H,1-4,9-10H2,(H,15,18)(H,16,19).
What are the key properties of N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide?
N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide has a molecular weight of 278.38 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide is sourced from PubChem (CID 1280738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).